N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

C25H29F3N4O4S — CID 130363820

About N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide

N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (PubChem CID 130363820) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 130363820
• Molecular Formula: C25H29F3N4O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)NS(C)(=O)=O)cc32)CC(C)(C)C1
• InChI: InChI=1S/C25H29F3N4O4S/c1-15-11-18(14-24(2,3)13-15)32-21-12-16(22(33)31-37(4,34)35)5-10-20(21)30-23(32)29-17-6-8-19(9-7-17)36-25(26,27)28/h5-10,12,15,18H,11,13-14H2,1-4H3,(H,29,30)(H,31,33)/t15-,18+/m0/s1
• InChIKey: HGQNWNQKDXQVQR-MAUKXSAKSA-N
• XLogP: 5.76
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide (CID 130363820) is N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)NS(C)(=O)=O)cc32)CC(C)(C)C1.

What is the InChIKey of N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is HGQNWNQKDXQVQR-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-15-11-18(14-24(2,3)13-15)32-21-12-16(22(33)31-37(4,34)35)5-10-20(21)30-23(32)29-17-6-8-19(9-7-17)36-25(26,27)28/h5-10,12,15,18H,11,13-14H2,1-4H3,(H,29,30)(H,31,33)/t15-,18+/m0/s1.

What are the key properties of N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide?

N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130363820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).